Faculty of Pharmaceutical Sciences, Maharshi Dayanand University, Rohtak 124001, India.
Eur J Med Chem. 2010 Dec;45(12):5985-97. doi: 10.1016/j.ejmech.2010.09.065. Epub 2010 Oct 7.
A series of 4-[1-(substituted aryl/alkyl carbonyl)-benzoimidazol-2-yl]-benzene sulphonic acids (1-20) was synthesized and evaluated, in vitro, for their antimicrobial activity and the results indicated that compounds 4-[1-(4-Nitrobenzoyl)-1H-benzoimidazol-2-yl]-benzenesulfonic acid (9) and 4-(1-octadec-9-enoyl-1H-benzoimidazol-2-yl)-benzenesulfonic acid (18) were found to be the most active ones. QSAR investigations indicated that the multi-target QSAR model was effective in describing the antimicrobial activity over the one-target QSAR models. Further the mt-QSAR model indicated the importance of the topological parameter, Balaban index (J) followed by the electronic parameter, LUMO and topological parameter, valence second order molecular connectivity index (2χv) in describing the antimicrobial activity of synthesized compounds (1-20).
一系列 4-[1-(取代芳基/烷基羰基)-苯并咪唑-2-基]-苯磺酸（1-20）被合成并进行了体外评估，以研究其抗菌活性，结果表明，化合物 4-[1-(4-硝基苯甲酰基)-1H-苯并咪唑-2-基]-苯磺酸（9）和 4-(1-十八烯酰基-1H-苯并咪唑-2-基）-苯磺酸（18）是最具活性的化合物。QSAR 研究表明，多靶点 QSAR 模型在描述抗菌活性方面比单靶点 QSAR 模型更有效。此外，mt-QSAR 模型表明拓扑参数 Balaban 指数（J）的重要性，其次是电子参数 LUMO 和拓扑参数价第二阶分子连接性指数（2χv）在描述合成化合物（1-20）的抗菌活性方面。
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